Information card for entry 2239774

Structure parameters

• Common name: 4-Hydroxy-3-methoxybenzaldehyde 4-ethylthiosemicarbazone
• Chemical name: 4-Hydroxy-3-methoxybenzaldehyde 4-ethylthiosemicarbazone
• Formula: C11 H15 N3 O2 S
• Calculated formula: C11 H15 N3 O2 S
• SMILES: S=C(N/N=C/c1cc(c(cc1)O)OC)NCC
• Title of publication: 4-Hydroxy-3-methoxybenzaldehyde 4-ethylthiosemicarbazone
• Authors of publication: de Oliveira, Adriano Bof; Beck, Johannes; Daniels, Jörg; Feitosa, Bárbara Regina Santos
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: o868
• a: 8.9962 ± 0.0002 Å
• b: 16.1159 ± 0.0002 Å
• c: 8.5491 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1239.46 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes